3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid

C15H21FN2O2 — CID 63073186

IUPAC3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid
SMILESCN1CCC(N(C)Cc2ccc(C(=O)O)cc2F)CC1
InChIInChI=1S/C15H21FN2O2/c1-17-7-5-13(6-8-17)18(2)10-12-4-3-11(15(19)20)9-14(12)16/h3-4,9,13H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyIKMSEEBRZPJQOX-UHFFFAOYSA-N
MW280.34 g/mol
LogP2.05
Rot. Bonds4

About 3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid

3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid (PubChem CID 63073186) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid
PubChem CID63073186
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid
SMILESCN1CCC(N(C)Cc2ccc(C(=O)O)cc2F)CC1
InChIInChI=1S/C15H21FN2O2/c1-17-7-5-13(6-8-17)18(2)10-12-4-3-11(15(19)20)9-14(12)16/h3-4,9,13H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyIKMSEEBRZPJQOX-UHFFFAOYSA-N
XLogP2.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid (CID 63073186) is 3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid is CN1CCC(N(C)Cc2ccc(C(=O)O)cc2F)CC1.
What is the InChIKey of 3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid?
The InChIKey is IKMSEEBRZPJQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-17-7-5-13(6-8-17)18(2)10-12-4-3-11(15(19)20)9-14(12)16/h3-4,9,13H,5-8,10H2,1-2H3,(H,19,20).
What are the key properties of 3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid?
3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid has a molecular weight of 280.34 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 63073186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).